1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine

C18H30N4O3S — CID 111588797

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C18H30N4O3S/c1-15-4-5-16(14-17(15)25-3)6-7-20-18(19-2)21-8-9-22-10-12-26(23,24)13-11-22/h4-5,14H,6-13H2,1-3H3,(H2,19,20,21)
InChIKeyFQHMUXFEUCQRHW-UHFFFAOYSA-N
MW382.53 g/mol
LogP0.44
Rot. Bonds7

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine (PubChem CID 111588797) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
PubChem CID111588797
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C18H30N4O3S/c1-15-4-5-16(14-17(15)25-3)6-7-20-18(19-2)21-8-9-22-10-12-26(23,24)13-11-22/h4-5,14H,6-13H2,1-3H3,(H2,19,20,21)
InChIKeyFQHMUXFEUCQRHW-UHFFFAOYSA-N
XLogP0.44
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171118
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111589868
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588896
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589678
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631546
3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668493
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111588890
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111589504
1-(2-imidazol-1-ylethyl)-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589141
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine (CID 111588797) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(C)c(OC)c1)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The InChIKey is FQHMUXFEUCQRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-15-4-5-16(14-17(15)25-3)6-7-20-18(19-2)21-8-9-22-10-12-26(23,24)13-11-22/h4-5,14H,6-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine has a molecular weight of 382.53 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111588797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).